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https://www.readbyqxmd.com/read/29145130/photophysical-and-photochemical-insights-into-the-photodegradation-of-sulfapyridine-in-water-a-joint-experimental-and-theoretical-study
#1
Heming Zhang, Xiaoxuan Wei, Xuedan Song, Shaheen Shah, Jingwen Chen, Jianhui Liu, Ce Hao, Zhongfang Chen
For organic pollutants, photodegradation, as a major abiotic elimination process and of great importance to the environmental fate and risk, involves rather complicated physical and chemical processes of excited molecules. Herein, we systematically studied the photophysical and photochemical processes of a widely used antibiotic, namely sulfapyridine. By means of density functional theory (DFT) computations, we examined the rate constants and the competition of both photophysical and photochemical processes, elucidated the photochemical reaction mechanism, calculated reaction quantum yield (Φ) based on both photophysical and photochemical processes, and subsequently estimated the photodegradation rate constant...
October 7, 2017: Chemosphere
https://www.readbyqxmd.com/read/29144389/effects-of-infrared-optical-trapping-on-saccharomyces-cerevisiae-in-a-microfluidic-system
#2
Zdeněk Pilát, Alexandr Jonáš, Jan Ježek, Pavel Zemánek
Baker's yeast (Saccharomyces cerevisiae) represents a very popular single-celled eukaryotic model organism which has been studied extensively by various methods and whose genome has been completely sequenced. It was also among the first living organisms that were manipulated by optical tweezers and it is currently a frequent subject of optical micromanipulation experiments. We built a microfluidic system for optical trapping experiments with individual cells and used it for the assessment of cell tolerance to phototoxic stress...
November 16, 2017: Sensors
https://www.readbyqxmd.com/read/29143352/assessment-of-exposure-to-radio-frequency-electromagnetic-fields-from-smart-utility-meters-in-gb-part-ii-numerical-assessment-of-induced-sar-within-the-human-body
#3
Muhammad R A Qureshi, Yasir Alfadhl, Xiaodong Chen, Azadeh Peyman, Myron Maslanyj, Simon Mann
Human body exposure to radiofrequency electromagnetic waves emitted from smart meters was assessed using various exposure configurations. Specific energy absorption rate distributions were determined using three anatomically realistic human models. Each model was assigned with age- and frequency-dependent dielectric properties representing a collection of age groups. Generalized exposure conditions involving standing and sleeping postures were assessed for a home area network operating at 868 and 2,450 MHz...
November 16, 2017: Bioelectromagnetics
https://www.readbyqxmd.com/read/29143010/exploring-what-prompts-itic-to-become-a-superior-acceptor-in-organic-solar-cell-by-combining-molecular-dynamics-simulation-with-quantum-chemistry-calculation
#4
Qing-Qing Pan, Shuang-Bao Li, Ying-Chen Duan, Yong Wu, Ji Zhang, Yun Geng, Liang Zhao, Zhong-Min Su
The interface characteristic is a crucial factor determining the power conversion efficiency of organic solar cells (OSCs). In this work, our aim is to conduct a comparative study on the interface characteristics between the very famous non-fullerene acceptor, ITIC, and a fullerene acceptor, PC71BM by combining molecular dynamics simulations with density functional theory. Based on some typical interface models of the acceptor ITIC or PC71BM and the donor PBDB-T selected from MD simulation, besides the evaluation of charge separation/recombination rates, the relative positions of Frenkel exciton (FE) states and the charge transfer states along with their oscillator strengths are also employed to estimate the charge separation abilities...
November 16, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29142213/exploring-the-alpha-desynchronization-hypothesis-in-resting-state-networks-with-intracranial-electroencephalography-and-wiring-cost-estimates
#5
Jaime Gómez-Ramírez, Shelagh Freedman, Diego Mateos, José Luis Pérez Velázquez, Taufik Valiante
This paper addresses a fundamental question, are eyes closed and eyes open resting states equivalent baseline conditions, or do they have consistently different electrophysiological signatures? We compare the functional connectivity patterns in an eyes closed resting state with an eyes open resting state to investigate the alpha desynchronization hypothesis. The change in functional connectivity from eyes closed to eyes open, is here, for the first time, studied with intracranial recordings. We perform network connectivity analysis in iEEG and we find that phase-based connectivity is sensitive to the transition from eyes closed to eyes open only in interhemispheral and frontal electrodes...
November 15, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29142210/millisecond-dynamics-of-btk-reveal-kinome-wide-conformational-plasticity-within-the-apo-kinase-domain
#6
Mohammad M Sultan, Rajiah Aldrin Denny, Ray Unwalla, Frank Lovering, Vijay S Pande
Bruton tyrosine kinase (BTK) is a key enzyme in B-cell development whose improper regulation causes severe immunodeficiency diseases. Design of selective BTK therapeutics would benefit from improved, in-silico structural modeling of the kinase's solution ensemble. However, this remains challenging due to the immense computational cost of sampling events on biological timescales. In this work, we combine multi-millisecond molecular dynamics (MD) simulations with Markov state models (MSMs) to report on the thermodynamics, kinetics, and accessible states of BTK's kinase domain...
November 15, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29141509/relative-morphokinetics-assessed-by-time-lapse-imaging-are-altered-in-embryos-from-patients-with-endometriosis
#7
Alexander Freis, Jens Erik Dietrich, Moritz Binder, Verena Holschbach, Thomas Strowitzki, Ariane Germeyer
INTRODUCTION: Time-lapse technology allows almost continuous noninvasive assessment of embryonic development. It was shown previously that relative kinetics defining cleavage synchronicity are better predictors of blastocyst quality than absolute time points. This study aims to compare relative kinetics in embryos from patients with and without endometriosis. METHODS: Time-lapse data were collected retrospectively from 596 patients undergoing infertility treatment for in vitro fertilization from January 2011 to July 2016...
January 1, 2017: Reproductive Sciences
https://www.readbyqxmd.com/read/29141496/power-and-pacing-calculations-based-on-real-time-locating-data-from-a-cross-country-skiing-sprint-race
#8
Mikael Swarén, Anders Eriksson
Pacing strategies in cross-country skiing have been investigated in several studies. However, none of the previous studies have been verified by collected skiing data giving the skiing velocities along a measured track. These can be used to calculate the propulsive power output. Collected real-time positioning data from a cross-country sprint skiing race were used to estimate the propulsive power by applying a power balance model. Analyses were made for the time-trial and the final for one female and one male skier...
November 15, 2017: Sports Biomechanics
https://www.readbyqxmd.com/read/29141473/development-of-a-nomogram-for-prediction-of-successful-membrane-sweeping
#9
Rani Haj Yahya, Yossef Ezra, Vincenzo Berghella, Shmuel Herzberg, Myriam Safrai, Adi Reuveni Salzman, Weissam Abu Ahmad, Doron Kabiri
OBJECTIVE: To evaluate the association of obstetric, maternal, and fetal variables with successful membrane sweeping and to develop a calculator that can predict spontaneous delivery within 24 hours of membrane sweeping. METHODS: This secondary analysis of the STRIP-G Study included all singleton term parturients who underwent membrane sweeping in a tertiary center in October 2011 - July 2013. Primary end point was a 24-hour time interval from sweeping to delivery...
November 15, 2017: Journal of Maternal-fetal & Neonatal Medicine
https://www.readbyqxmd.com/read/29141425/macromolecules-with-amphiphilic-monomer-units-at-interface-of-two-immiscible-liquids
#10
A A Glagoleva, V V Vasilevskaya
The adsorption of macromolecules with amphiphilic monomer units at the liquid-liquid interface was studied. The amphiphilic structure of monomer units with groups selectively interacting with α and β liquids was described by the A-graft-B dumbbell model. The calculations were performed for the symmetrical interaction of A and B groups with liquids, different selectivity parameters ξ and degree of polymerization N. The simulations indicate a three-step adsorption scenario, including non-adsorbed, weak and strong localization states...
November 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29141413/single-reference-coupled-cluster-theory-for-multi-reference-problems
#11
Johannes T Margraf, Ajith Perera, Jesse J Lutz, Rodney J Bartlett
Coupled cluster (CC) theory is widely accepted as the most accurate and generally applicable approach in quantum chemistry. CC calculations are usually performed with single Slater-determinant references, e.g., canonical Hartree-Fock (HF) wavefunctions, though any single determinant can be used. This is an attractive feature because typical CC calculations are straightforward to apply, as there is no potentially ambiguous user input required. On the other hand, there can be concern that CC approximations give unreliable results when the reference determinant provides a poor description of the system of interest, i...
November 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29141080/the-associations-of-lens-power-with-age-and-axial-length-in-healthy-chinese-children-and-adolescents-aged-6-to-18-years
#12
Shuyu Xiong, Bo Zhang, Yuan Hong, Xiangui He, Jianfeng Zhu, Haidong Zou, Xun Xu
Purpose: To investigate the relationship between lens power and age as well as the relationship between lens power and axial length (AL) in Chinese children and adolescents. Methods: The participants underwent a comprehensive ophthalmic examination that included AL, cycloplegic refraction, and Pentacam measurements. The crystalline lens power was calculated using Bennett's formula and then compared among the children of different age groups, refractive statuses, and AL categories...
November 1, 2017: Investigative Ophthalmology & Visual Science
https://www.readbyqxmd.com/read/29140831/relative-efficacies-of-hboc-201-and-polyheme-to-increase-oxygen-transport-compared-to-blood-and-crystalloids-2017-military-supplement
#13
Gregory P Dubé, Arkadiy N Pitman, Colin F Mackenzie
BACKGROUND: Because total hemoglobin in circulation ([THb]) is an established predictor of clinical outcomes in anemic individuals, the relative efficacies of resuscitation fluids to increase [THb] can be used to design better hemoglobin-based oxygen carrier (HBOC) clinical trials. METHODS: Expected efficacies of HBOC-201 (13 g Hb/dL) and packed RBCs (pRBCs, 24 g Hb/dL) to increase [THb] were calculated and interpreted in the context of SAEs in the HEM-0115 phase III clinical trial...
November 14, 2017: Shock
https://www.readbyqxmd.com/read/29140305/probabilistic-prognosis-of-environmental-radioactivity-concentrations-due-to-radioisotopes-discharged-to-water-bodies-from-nuclear-power-plants
#14
Juan Tomás Zerquera, Juan C Mora, Beatriz Robles
Due to their very low values, the complexity of comparing the contribution of nuclear power plants (NPPs) to environmental radioactivity with modeled values is recognized. In order to compare probabilistic prognosis of radioactivity concentrations with environmental measurement values, an exercise was performed using public data of radioactive routine discharges from three representative Spanish nuclear power plants. Specifically, data on liquid discharges from three Spanish NPPs: Almaraz, Vandellós II, and Ascó to three different aquatic bodies (river, lake, and coast) were used...
November 15, 2017: Toxics
https://www.readbyqxmd.com/read/29139066/improving-quality-of-banked-milk-utility-of-dornic-acid-test
#15
Swapnil Bhisikar, Jayashree Mondkar, Swati Manerkar, Sorabh Goel, Desma D'Dsouza, Sujata Baveja
OBJECTIVE: To identify, if Dornic acid test done on human milk bank sample is as effective as doing routine culture, both pre and post pasteurization. METHODS: The authors analyzed 477 samples, both pre and post pasteurization. Dornic acid measurement was performed by using N/9 NaOH and titrated to get dornicity of the sample. Senstivity, specificity, positive predictive value (PPV) and negative predictive value (NPV) at different Dornic acid levels were calculated...
November 15, 2017: Indian Journal of Pediatrics
https://www.readbyqxmd.com/read/29138204/health-literacy-in-italy-a-cross-sectional-study-protocol-to-assess-the-health-literacy-level-in-a-population-based-sample-and-to-validate-health-literacy-measures-in-the-italian-language
#16
Chiara Lorini, Francesca Santomauro, Maddalena Grazzini, Sarah Mantwill, Virginia Vettori, Vieri Lastrucci, Angela Bechini, Sara Boccalini, Alessandro Bussotti, Guglielmo Bonaccorsi
INTRODUCTION: Health literacy (HL) concerns the knowledge and competences necessary for people to meet complex health demands. The aims of this study are to assess the level of HL in a sample using the Italian version of the Newest Vital Sign and the association of HL and selected antecedents with health outcomes, and to develop and validate the Italian version of the three Brief Health Literacy Screeners, two subjective numeracy items and the short form and the short-short form of the European Health Literacy Survey Questionnaire...
November 14, 2017: BMJ Open
https://www.readbyqxmd.com/read/29137013/combination-of-ewing-test-heart-rate-variability-and-heart-rate-turbulence-analysis-for-early-diagnosis-of-diabetic-cardiac-autonomic-neuropathy
#17
Kun Lin, Liling Wei, Zhihua Huang, Qiong Zeng
The aim of this study was to compare and analyze Ewing test, heart rate variability (HRV), and heart rate turbulence (HRT) in the diagnosis of cardiac autonomic neuropathy (CAN) in diabetic patients.Ninety diabetic patients (age 18-78) and 20 nondiabetic control subjects were studied. Standard Ewing test and 24-hour Holter was performed in all participants to evaluate CAN. Patients with Ewing score ≥2 were classified as CAN+.The rate of CAN+ in diabetic patients [44.4% (40/90)] was higher than that in the controls [5% (1/20)] (P < ...
November 2017: Medicine (Baltimore)
https://www.readbyqxmd.com/read/29136468/high-energy-resolution-fluorescence-detected-x-ray-absorption-of-the-q-intermediate-of-soluble-methane-monooxygenase
#18
Rebeca G Castillo, Rahul Banerjee, Caleb J Allpress, Gregory T Rohde, Eckhard Bill, Lawrence Que, John D Lipscomb, Serena DeBeer
Kα High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy (HERFD XAS) provides a powerful tool for overcoming the limitations of conventional XAS to identify the electronic structure and coordination environment of metalloprotein active sites. Herein, Fe Kα HERFD-XAS is applied to the diiron active site of soluble Methane Monooxygenase (sMMO) and to a series of high-valent diiron model complexes, including a "diamond core" [FeIV2(μ-O)2(L)2](ClO4)4] (3) and an "open core" [(O=FeIV-O-FeIV(OH)(L)2](ClO4)3 (4) (where, L = tris(3,5-dimethyl-4-methoxypyridyl-2-methyl)amine) (TPA*))...
November 14, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/29135450/influence-of-acquisition-frame-rate-and-video-compression-techniques-on-pulse-rate-variability-estimation-from-vppg-signal
#19
Luca Cerina, Luca Iozzia, Luca Mainardi
In this paper, common time- and frequency-domain variability indexes obtained by pulse rate variability (PRV) series extracted from video-photoplethysmographic signal (vPPG) were compared with heart rate variability (HRV) parameters calculated from synchronized ECG signals. The dual focus of this study was to analyze the effect of different video acquisition frame-rates starting from 60 frames-per-second (fps) down to 7.5 fps and different video compression techniques using both lossless and lossy codecs on PRV parameters estimation...
November 14, 2017: Biomedizinische Technik. Biomedical Engineering
https://www.readbyqxmd.com/read/29135398/the-effect-of-obesity-on-dyspnea-exercise-capacity-walk-work-and-workload-in-patients-with-copd
#20
Hülya Şahin, İlknur Naz, Yelda Varol, Berna Kömürcüoğlu
Introduction: COPD and obesity are major public health problems that cause mortality and morbidity all over the world. The combined of COPD and obesity is predicted to increase further in the coming years. Obesity primarily affects the pulmonary system by altering respiratory functions, exercise capacity, pulmonary gas exchange, and endurance and power of respiratory muscles. In this study, we aimed to compare the dyspnea sensation, exercise capacity, walk work and workload in obese COPD patients compared to preobese and normal overweight COPD patients...
September 2017: Tüberküloz Ve Toraks
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